[ { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/binding-energy-crystal" "instance-id" 1 "prototype-label" { "source-value" "A9B4_mC104_8_8a14b_8a4b" } "stoichiometric-species" { "source-value" [ "O" "V" ] } "a" { "source-value" 8.3944 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.394399999999999e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "z9" "x10" "z10" "x11" "z11" "x12" "z12" "x13" "z13" "x14" "z14" "x15" "z15" "x16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" ] } "parameter-values" { "source-value" [ 0.84558753 1.4276303 90.1124 0.45320905 0.83210129 0.50229525 0.088866295 0.51404676 0.45611452 0.46309294 0.72338696 0.51434636 0.98346802 0.097365985 0.28599624 0.67834345 0.83239201 0.0056930565 0.371957 0.24863904 0.41713618 0.11888947 0.63466403 0.90145686 0.18976156 0.76755177 0.41349791 0.20065481 0.86131063 0.29001962 0.18011015 0.71053627 0.65020534 0.76347029 0.98972544 0.56990663 0.09315061 0.78278316 0.38651294 0.91075714 0.03007018 0.51273399 0.40897711 0.46703172 0.55947731 0.91115641 0.89174934 0.68592793 0.089314127 0.24485493 0.59544251 0.90892716 0.15859441 0.66919803 0.81143402 0.85037576 0.25928164 0.25787675 0.27245383 0.32530909 0.91073928 0.71931598 0.41470861 0.90860609 0.92511359 0.72010154 0.79268816 0.16420397 0.65411523 0.24730595 0.74815175 0.31061634 0.79124021 0.96830733 0.31528653 0.75820968 0.077471178 0.41292524 0.69308484 0.81032289 0.50531494 0.21390197 0.32708722 0.42652795 0.20024144 0.57653682 0.56180801 0.70955698 0.029729196 ] } "binding-potential-energy-per-atom" { "source-value" -26.75805337047352 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -4.287112788149761e-18 } "binding-potential-energy-per-formula" { "source-value" -347.85469381615576 "source-unit" "eV" "si-unit" "kg m^2 / s^2" "si-value" -5.57324662459469e-17 } "coordinates-file" { "source-value" "instance-1.poscar" } } { "property-id" "tag:staff@noreply.openkim.org,2023-02-21:property/crystal-structure-npt" "instance-id" 2 "prototype-label" { "source-value" "A9B4_mC104_8_8a14b_8a4b" } "stoichiometric-species" { "source-value" [ "O" "V" ] } "a" { "source-value" 8.3944 "source-unit" "angstrom" "si-unit" "m" "si-value" 8.394399999999999e-10 } "parameter-names" { "source-value" [ "b/a" "c/a" "beta" "x1" "z1" "x2" "z2" "x3" "z3" "x4" "z4" "x5" "z5" "x6" "z6" "x7" "z7" "x8" "z8" "x9" "z9" "x10" "z10" "x11" "z11" "x12" "z12" "x13" "z13" "x14" "z14" "x15" "z15" "x16" "z16" "x17" "y17" "z17" "x18" "y18" "z18" "x19" "y19" "z19" "x20" "y20" "z20" "x21" "y21" "z21" "x22" "y22" "z22" "x23" "y23" "z23" "x24" "y24" "z24" "x25" "y25" "z25" "x26" "y26" "z26" "x27" "y27" "z27" "x28" "y28" "z28" "x29" "y29" "z29" "x30" "y30" "z30" "x31" "y31" "z31" "x32" "y32" "z32" "x33" "y33" "z33" "x34" "y34" "z34" ] } "parameter-values" { "source-value" [ 0.84558753 1.4276303 90.1124 0.45320905 0.83210129 0.50229525 0.088866295 0.51404676 0.45611452 0.46309294 0.72338696 0.51434636 0.98346802 0.097365985 0.28599624 0.67834345 0.83239201 0.0056930565 0.371957 0.24863904 0.41713618 0.11888947 0.63466403 0.90145686 0.18976156 0.76755177 0.41349791 0.20065481 0.86131063 0.29001962 0.18011015 0.71053627 0.65020534 0.76347029 0.98972544 0.56990663 0.09315061 0.78278316 0.38651294 0.91075714 0.03007018 0.51273399 0.40897711 0.46703172 0.55947731 0.91115641 0.89174934 0.68592793 0.089314127 0.24485493 0.59544251 0.90892716 0.15859441 0.66919803 0.81143402 0.85037576 0.25928164 0.25787675 0.27245383 0.32530909 0.91073928 0.71931598 0.41470861 0.90860609 0.92511359 0.72010154 0.79268816 0.16420397 0.65411523 0.24730595 0.74815175 0.31061634 0.79124021 0.96830733 0.31528653 0.75820968 0.077471178 0.41292524 0.69308484 0.81032289 0.50531494 0.21390197 0.32708722 0.42652795 0.20024144 0.57653682 0.56180801 0.70955698 0.029729196 ] } "cell-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "eV/angstrom^3" "si-unit" "kg / m s^2" "si-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] } "temperature" { "source-value" 0.0 "source-unit" "K" "si-unit" "K" "si-value" 0.0 } "coordinates-file" { "source-value" "instance-2.poscar" } } ]